CID 483527

3-o-isovalaryl-ursolic acid

Structural Information

Molecular Formula
C35H56O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C35H56O4/c1-21(2)20-28(36)39-27-14-15-32(7)25(31(27,5)6)13-16-34(9)26(32)11-10-24-29-23(4)22(3)12-17-35(29,30(37)38)19-18-33(24,34)8/h10,21-23,25-27,29H,11-20H2,1-9H3,(H,37,38)/t22-,23+,25+,26-,27+,29+,32+,33-,34-,35+/m1/s1
InChIKey
MAQWNYLCDKHCPQ-SKHUFZRLSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.41785 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.42513 231.0
[M+Na]+ 563.40707 232.9
[M-H]- 539.41057 231.5
[M+NH4]+ 558.45167 248.5
[M+K]+ 579.38101 228.4
[M+H-H2O]+ 523.41511 222.0
[M+HCOO]- 585.41605 226.1
[M+CH3COO]- 599.43170 255.4
[M+Na-2H]- 561.39252 225.9
[M]+ 540.41730 225.3
[M]- 540.41840 225.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.